Chemical Components in the PDB

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6XG : Summary

Code

6XG

One-letter code

X

Molecule name

3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide

Formula

C22 H29 N5 O2

Formal charge

0

Molecular weight

395.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)NC(=O)c1cccc(Nc2nn(CC3CC3)c4CCN(Cc24)C(C)=O)c1
SMILES OpenEye OEToolkits 2.0.5 CC(C)NC(=O)c1cccc(c1)Nc2c3c(n(n2)CC4CC4)CCN(C3)C(=O)C
Canonical SMILES CACTVS 3.385 CC(C)NC(=O)c1cccc(Nc2nn(CC3CC3)c4CCN(Cc24)C(C)=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(C)NC(=O)c1cccc(c1)Nc2c3c(n(n2)CC4CC4)CCN(C3)C(=O)C

IUPAC InChI

InChI=1S/C22H29N5O2/c1-14(2)23-22(29)17-5-4-6-18(11-17)24-21-19-13-26(15(3)28)10-9-20(19)27(25-21)12-16-7-8-16/h4-6,11,14,16H,7-10,12-13H2,1-3H3,(H,23,29)(H,24,25)

IUPAC InChI key

KDQSAWDSOXZXES-UHFFFAOYSA-N
6XG

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-14

Last modified at

2016-10-28

Status

Released

Obsoleted

Not Assigned